Abstract:
A virtual screening of the molecular library of biologically active compounds was carried out to identify potential inhibitors of SARS-CoV-2 main protease (Mpro) which plays an important role in the process of virus replication. Using molecular docking and molecular dynamics, the binding energy of these compounds to the catalytic site of the enzyme was assessed, resulting in six molecules that exhibited high chemical affinity for SARS-CoV-2 Mpro. This is evidenced by the low values of the binding free energy of the ligand/Mpro complexes comparable with those predicted for the potent non-covalent SARSCoV-2 Mpro inhibitor using the identical computational protocol. Based on the data obtained, it was concluded that the identified compounds have a good therapeutic potential for inhibiting the catalytic activity of the enzyme and form promising basic structures for the development of new effective drugs against COVID-19.
Alliance of International Science Organizations (Peking, China)
ANSO-CR-PP-2021-04
Received 27.01.2023, 12.02.2023, Published 22.02.2023
Document Type:
Article
Language: Russian
Citation:
A. M. Andrianov, K. V. Furs, A. V. Gonchar, L. H. Aslanyan, A. V. Tuzikov, “Application of virtual screening and molecular modeling technologies to identify potential SARS-CoV-2 main protease inhibitors”, Mat. Biolog. Bioinform., 18:1 (2023), 15–32
\Bibitem{AndFurGon23}
\by A.~M.~Andrianov, K.~V.~Furs, A.~V.~Gonchar, L.~H.~Aslanyan, A.~V.~Tuzikov
\paper Application of virtual screening and molecular modeling technologies to identify potential SARS-CoV-2 main protease inhibitors
\jour Mat. Biolog. Bioinform.
\yr 2023
\vol 18
\issue 1
\pages 15--32
\mathnet{http://mi.mathnet.ru/mbb506}
\crossref{https://doi.org/10.17537/2023.18.15}
Linking options:
https://www.mathnet.ru/eng/mbb506
https://www.mathnet.ru/eng/mbb/v18/i1/p15
This publication is cited in the following 1 articles:
A.M. Andrianov, Y.V. Laykov, A.V. Tuzikov, “Using a Drug Repurposing Strategy to Virtually Screen Potential HIV-1 Entry Inhibitors That Block the NHR Domain of the Viral Envelope Protein gp41”, Math.Biol.Bioinf., 19:1 (2024), 77